標題: Theoretical Interpretation of the UV-vis Spectrum of the CS(2)/Cl Complex in the Spectral Region 320-550 nm
作者: Camacho, Cristopher
Cheng, Chi-Wen
Witek, Henryk A.
Lee, Yuan-Pern
應用化學系
應用化學系分子科學碩博班
Department of Applied Chemistry
Institute of Molecular science
公開日期: 21-Oct-2010
摘要: Accurate multireference configuration interaction and time-dependent density functional calculations have been performed to interpret the experimental UV-vis spectrum of the CS(2)/Cl complex in the spectral region 320-550 nm. The molecular structure of the complex responsible for the previously observed UV-vis spectrum is recognized as ClSCS, not CICS(2). Two low-lying excited states of ClSCS, responsible for its optical absorption, have been identified and analyzed. Optical excitation of ClSCS leads to the excitation-specific bond elongation that may lead to photofragmentation of the molecule. In addition, experimental conditions for verifying the presence of ClCS(2) are identified and detailed characterization of its optically active excited states with possible photofragmentation pathways is given.
URI: http://dx.doi.org/10.1021/jp105664k
http://hdl.handle.net/11536/32063
ISSN: 1089-5639
DOI: 10.1021/jp105664k
期刊: JOURNAL OF PHYSICAL CHEMISTRY A
Volume: 114
Issue: 41
起始頁: 11008
結束頁: 11016
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